element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 17:32:45 -41.797317 0.590934 BFGS: 1 17:32:45 -41.811575 0.590939 BFGS: 2 17:32:45 -41.838198 0.549973 BFGS: 3 17:32:45 -41.847035 0.496204 BFGS: 4 17:32:45 -41.864957 0.360846 BFGS: 5 17:32:45 -41.879082 0.222918 BFGS: 6 17:32:45 -41.887776 0.153450 BFGS: 7 17:32:45 -41.889595 0.141061 BFGS: 8 17:32:45 -41.890542 0.125550 BFGS: 9 17:32:45 -41.892856 0.093876 BFGS: 10 17:32:45 -41.896114 0.128313 BFGS: 11 17:32:45 -41.900120 0.117056 BFGS: 12 17:32:45 -41.902498 0.055491 BFGS: 13 17:32:45 -41.903003 0.008672 BFGS: 14 17:32:45 -41.903026 0.001272 BFGS: 15 17:32:45 -41.903026 0.000150 BFGS: 16 17:32:45 -41.903026 0.000033 BFGS: 17 17:32:45 -41.903026 0.000006 BFGS: 18 17:32:45 -41.903026 0.000001 BFGS: 19 17:32:45 -41.903026 0.000000 BFGS: 20 17:32:45 -41.903026 0.000000 Minimization converged after 20 steps. Maximum force component: 6.426891971627983e-10 eV/Angstrom Maximum stress component: 3.8891879560995365e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.18819905e-01 8.18819905e-01 5.75793736e-34] [1.81180095e-01 1.81180095e-01 4.79828113e-35] [1.81180095e-01 8.18819905e-01 5.75793736e-34] [8.18819905e-01 1.81180095e-01 0.00000000e+00] [3.18819905e-01 3.18819905e-01 5.00000000e-01] [6.81180095e-01 6.81180095e-01 5.00000000e-01] [6.81180095e-01 3.18819905e-01 5.00000000e-01] [3.18819905e-01 6.81180095e-01 5.00000000e-01]] cellpar = Cell([[6.658425557515921, 4.689736952870615e-37, -1.3173979404975392e-33], [1.4775308917288048e-36, 6.658425557515922, 6.459534207960486e-18], [2.2032122592436165e-32, 3.7713633138213036e-18, 4.013791378449777]]) forces = [[-6.42689197e-10 -6.42689197e-10 -6.23510220e-28] [ 6.42689197e-10 6.42689197e-10 6.23479299e-28] [ 6.42689197e-10 -6.42689197e-10 -6.23491668e-28] [-6.42689197e-10 6.42689197e-10 6.23516404e-28] [-6.42689197e-10 -6.42689197e-10 -6.23454562e-28] [ 6.42689197e-10 6.42689197e-10 6.23479299e-28] [ 6.42689197e-10 -6.42689197e-10 -6.23491668e-28] [-6.42689197e-10 6.42689197e-10 6.23516404e-28]] stress = [-1.55808343e-11 -1.55808343e-11 3.88918796e-11 -4.36379229e-27 -5.76506392e-35 9.03275055e-51] energy per atom = -2.076921183098251 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0